(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C17H18F3N3O4 — CID 171556833

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2ccccc2)[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)11-6-7-21-16(22-11)23-12-14(26)13(25)10(8-24)27-15(12)9-4-2-1-3-5-9/h1-7,10,12-15,24-26H,8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1
InChIKeyBZBCDUPNZXEAEH-LFHLZQBKSA-N
MW385.34 g/mol
LogP1.13
Rot. Bonds4

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556833) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID171556833
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2ccccc2)[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)11-6-7-21-16(22-11)23-12-14(26)13(25)10(8-24)27-15(12)9-4-2-1-3-5-9/h1-7,10,12-15,24-26H,8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1
InChIKeyBZBCDUPNZXEAEH-LFHLZQBKSA-N
XLogP1.13
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118719917
4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-5-propan-2-ylpyrimidin-2-amine
CID 68325419
N-[2-methyl-4-[(2S)-morpholin-2-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 68325452
N-[2-methyl-4-[(2R)-morpholin-2-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 68325515
N-[4-[(2R)-morpholin-2-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 68325548
4-cyclopropyl-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 68325621
N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 68325656
5-ethyl-4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 68325698
N-[4-[(2R)-morpholin-2-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 68325710
4-cyclopropyl-5-fluoro-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 68325767
US9790230, Example 21
CID 129115592
US9790230, Example 23
CID 129115602

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 171556833) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is OC[C@H]1O[C@@H](c2ccccc2)[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is BZBCDUPNZXEAEH-LFHLZQBKSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c18-17(19,20)11-6-7-21-16(22-11)23-12-14(26)13(25)10(8-24)27-15(12)9-4-2-1-3-5-9/h1-7,10,12-15,24-26H,8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 385.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).